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BioLiP

PDB CCD ID: 0O4
Number of entries in BioLiP: 2
Chemical formula: C22 H23 N3 O2
InChI: InChI=1S/C22H23N3O2/c26-22(24-11-12-25-13-15-27-16-14-25)19-7-5-18(6-8-19)21-20-4-2-1-3-17(20)9-10-23-21/h1-10H,11-16H2,(H,24,26)
InChIKey: JZHDIGBWZULPFR-UHFFFAOYSA-N
SMILES:
SoftwareSMILES
OpenEye OEToolkits 1.7.6c1ccc2c(c1)ccnc2c3ccc(cc3)C(=O)NCCN4CCOCC4
ACDLabs 12.01O=C(NCCN1CCOCC1)c4ccc(c3nccc2c3cccc2)cc4
CACTVS 3.370O=C(NCCN1CCOCC1)c2ccc(cc2)c3nccc4ccccc34
Name:4-(isoquinolin-1-yl)-N-[2-(morpholin-4-yl)ethyl]benzamide
ChEMBL: CHEMBL2035651
ZINC: ZINC000084724774
Reference:
  • Chengxin Zhang, Xi Zhang, Peter L Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).
  • Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).

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